REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2y09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVAGLTDCG LIRKSNQDAF YIDEKHQRFF IVADGMGGHA GGEEASRLAV DATA SEQUENCE DHIRQYLETH LEDLQHDPVT LLRQAFLAAN HAIVEQQRQN SARADMGTTA DATA SEQUENCE VVILLDEKGD RAWCAHVGAS RIYRWRKDQL QQITSDHTWI AQAVQLGSLX DATA SEQUENCE XXXARQHPWR HVLSQCLGRE DLSQIDIQPI DLEPGDRLLL CSDGLTEELT DATA SEQUENCE DDVISIYLSE PNVQKAAAAL VDAAKTHGGR DNVTVVVISV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 D N 1.778 122.175 120.400 -0.005 0.000 2.481 2 D HA 0.742 5.385 4.640 0.004 0.000 0.244 2 D C -1.501 174.775 176.300 -0.040 0.000 1.057 2 D CA -0.391 53.599 54.000 -0.015 0.000 0.848 2 D CB 3.278 44.063 40.800 -0.026 0.000 1.388 2 D HN 0.557 nan 8.370 nan 0.000 0.475 3 V N 0.041 119.939 119.914 -0.026 0.000 2.971 3 V HA 0.832 4.954 4.120 0.004 0.000 0.309 3 V C -1.643 174.430 176.094 -0.034 0.000 1.130 3 V CA -0.375 61.896 62.300 -0.047 0.000 0.964 3 V CB 1.892 33.731 31.823 0.026 0.000 1.029 3 V HN 0.778 nan 8.190 nan 0.000 0.427 4 A N 3.602 126.384 122.820 -0.064 0.000 2.515 4 A HA 1.007 5.330 4.320 0.004 0.000 0.298 4 A C -0.347 177.174 177.584 -0.104 0.000 1.059 4 A CA -0.077 51.922 52.037 -0.064 0.000 0.698 4 A CB 2.029 20.979 19.000 -0.085 0.000 1.289 4 A HN 1.871 nan 8.150 nan 0.000 0.404 5 G N -0.249 108.481 108.800 -0.116 0.000 2.682 5 G HA2 0.703 4.665 3.960 0.004 0.000 0.300 5 G HA3 0.703 4.665 3.960 0.004 0.000 0.300 5 G C -2.030 172.581 174.900 -0.483 0.000 1.391 5 G CA -0.456 44.417 45.100 -0.377 0.000 0.990 5 G HN 1.378 nan 8.290 nan 0.000 0.501 6 L N 0.578 121.348 121.223 -0.754 0.000 2.513 6 L HA 0.835 5.178 4.340 0.004 0.000 0.261 6 L C -0.486 176.146 176.870 -0.397 0.000 0.945 6 L CA -0.312 54.294 54.840 -0.390 0.000 0.848 6 L CB 2.419 44.354 42.059 -0.207 0.000 1.334 6 L HN 0.698 nan 8.230 nan 0.000 0.407 7 T N 2.478 116.991 114.554 -0.068 0.000 2.907 7 T HA 0.674 5.027 4.350 0.004 0.000 0.292 7 T C -1.999 172.722 174.700 0.036 0.000 1.043 7 T CA -0.340 61.776 62.100 0.026 0.000 1.003 7 T CB 1.139 70.150 68.868 0.238 0.000 1.084 7 T HN 0.735 nan 8.240 nan 0.000 0.483 8 D N 1.753 122.163 120.400 0.017 0.000 2.927 8 D HA 0.186 4.829 4.640 0.004 0.000 0.219 8 D C 0.718 177.025 176.300 0.012 0.000 1.248 8 D CA -0.509 53.496 54.000 0.009 0.000 0.861 8 D CB 2.139 42.928 40.800 -0.019 0.000 1.677 8 D HN 0.606 nan 8.370 nan 0.000 0.511 9 C N 2.925 122.234 119.300 0.015 0.000 2.419 9 C HA 0.305 4.768 4.460 0.004 0.000 0.281 9 C C 1.390 176.383 174.990 0.005 0.000 1.336 9 C CA 1.634 60.660 59.018 0.013 0.000 1.770 9 C CB -1.635 26.113 27.740 0.013 0.000 1.929 9 C HN 0.845 nan 8.230 nan 0.000 0.509 10 G N -0.623 108.176 108.800 -0.001 0.000 2.660 10 G HA2 -0.176 3.787 3.960 0.004 0.000 0.215 10 G HA3 -0.176 3.787 3.960 0.004 0.000 0.215 10 G C 0.085 174.984 174.900 -0.002 0.000 1.345 10 G CA -0.044 45.054 45.100 -0.004 0.000 0.877 10 G HN 0.422 nan 8.290 nan 0.000 0.549 11 L N 0.054 121.276 121.223 -0.002 0.000 2.554 11 L HA 0.310 4.652 4.340 0.004 0.000 0.225 11 L C 2.070 178.939 176.870 -0.001 0.000 1.104 11 L CA 0.018 54.857 54.840 -0.002 0.000 0.866 11 L CB -0.202 41.855 42.059 -0.003 0.000 1.047 11 L HN 0.482 nan 8.230 nan 0.000 0.468 12 I N -1.319 119.251 120.570 0.001 0.000 3.366 12 I HA 0.119 4.291 4.170 0.004 0.000 0.267 12 I C 1.122 177.240 176.117 0.002 0.000 1.149 12 I CA 0.224 61.525 61.300 0.001 0.000 1.436 12 I CB -0.163 37.839 38.000 0.003 0.000 1.379 12 I HN 0.080 nan 8.210 nan 0.000 0.460 13 R N 2.366 122.867 120.500 0.002 0.000 2.623 13 R HA 0.034 4.377 4.340 0.004 0.000 0.271 13 R C 1.079 177.382 176.300 0.004 0.000 1.043 13 R CA 0.171 56.273 56.100 0.003 0.000 1.083 13 R CB 0.447 30.749 30.300 0.003 0.000 0.974 13 R HN 0.227 nan 8.270 nan 0.000 0.436 14 K N 0.516 120.918 120.400 0.003 0.000 2.167 14 K HA -0.031 4.292 4.320 0.004 0.000 0.203 14 K C 0.511 177.115 176.600 0.007 0.000 1.052 14 K CA 1.084 57.374 56.287 0.004 0.000 0.956 14 K CB 0.222 32.723 32.500 0.002 0.000 0.735 14 K HN 0.700 nan 8.250 nan 0.000 0.451 15 S N -0.108 115.597 115.700 0.008 0.000 2.599 15 S HA 0.314 4.787 4.470 0.004 0.000 0.287 15 S C -1.046 173.564 174.600 0.016 0.000 1.105 15 S CA -1.210 56.998 58.200 0.012 0.000 0.899 15 S CB 1.729 64.936 63.200 0.013 0.000 1.100 15 S HN -0.028 nan 8.310 nan 0.000 0.482 16 N N 0.948 119.662 118.700 0.023 0.000 2.439 16 N HA 0.275 5.018 4.740 0.004 0.000 0.249 16 N C -0.045 175.486 175.510 0.035 0.000 1.003 16 N CA -0.301 52.767 53.050 0.030 0.000 0.942 16 N CB 0.884 39.395 38.487 0.040 0.000 1.115 16 N HN 0.727 nan 8.380 nan 0.000 0.505 17 Q N 0.887 120.708 119.800 0.034 0.000 2.219 17 Q HA 0.159 4.502 4.340 0.004 0.000 0.209 17 Q C -0.704 175.325 176.000 0.049 0.000 0.854 17 Q CA -0.266 55.559 55.803 0.037 0.000 0.960 17 Q CB 0.612 29.367 28.738 0.030 0.000 1.116 17 Q HN 0.552 nan 8.270 nan 0.000 0.500 18 D N 0.908 121.345 120.400 0.060 0.000 2.329 18 D HA 0.528 5.171 4.640 0.004 0.000 0.246 18 D C -0.538 175.831 176.300 0.116 0.000 1.111 18 D CA 0.059 54.111 54.000 0.086 0.000 0.941 18 D CB 1.257 42.111 40.800 0.090 0.000 1.169 18 D HN 0.179 nan 8.370 nan 0.000 0.441 19 A N 0.434 123.345 122.820 0.151 0.000 2.606 19 A HA 0.743 5.065 4.320 0.004 0.000 0.293 19 A C -1.576 176.182 177.584 0.289 0.000 1.082 19 A CA -0.808 51.330 52.037 0.170 0.000 0.685 19 A CB 1.119 20.167 19.000 0.080 0.000 1.284 19 A HN 0.479 nan 8.150 nan 0.000 0.408 20 F N -1.276 118.732 119.950 0.097 0.000 2.662 20 F HA 0.855 5.384 4.527 0.004 0.000 0.312 20 F C -1.562 174.360 175.800 0.203 0.000 1.113 20 F CA -1.303 56.776 58.000 0.132 0.000 0.951 20 F CB 1.205 40.263 39.000 0.097 0.000 1.344 20 F HN 0.787 nan 8.300 nan 0.000 0.462 21 Y N 2.218 122.596 120.300 0.130 0.000 2.479 21 Y HA 0.760 5.312 4.550 0.004 0.000 0.338 21 Y C -1.910 174.093 175.900 0.171 0.000 1.055 21 Y CA -1.516 56.585 58.100 0.002 0.000 1.023 21 Y CB 1.742 40.209 38.460 0.013 0.000 1.287 21 Y HN 0.751 nan 8.280 nan 0.000 0.447 22 I N 4.670 124.803 120.570 -0.728 0.000 2.433 22 I HA 0.224 4.396 4.170 0.004 0.000 0.292 22 I C -0.875 174.506 176.117 -1.228 0.000 1.001 22 I CA -0.925 60.024 61.300 -0.585 0.000 1.119 22 I CB 1.636 39.583 38.000 -0.088 0.000 1.289 22 I HN 0.591 nan 8.210 nan 0.000 0.438 23 D N 6.215 125.971 120.400 -1.073 0.000 2.416 23 D HA 0.008 4.651 4.640 0.004 0.000 0.240 23 D C 0.889 176.894 176.300 -0.491 0.000 1.250 23 D CA 0.277 53.774 54.000 -0.838 0.000 0.967 23 D CB 0.651 40.746 40.800 -1.174 0.000 1.059 23 D HN 0.363 nan 8.370 nan 0.000 0.512 24 E N 2.643 122.626 120.200 -0.363 0.000 2.285 24 E HA -0.124 4.228 4.350 0.004 0.000 0.194 24 E C 1.334 177.822 176.600 -0.187 0.000 0.997 24 E CA 0.427 56.702 56.400 -0.208 0.000 0.845 24 E CB 0.259 29.863 29.700 -0.160 0.000 0.782 24 E HN 0.332 nan 8.360 nan 0.000 0.491 25 K N 0.411 120.667 120.400 -0.239 0.000 2.007 25 K HA -0.089 4.234 4.320 0.004 0.000 0.206 25 K C 1.544 177.850 176.600 -0.490 0.000 1.047 25 K CA 1.363 57.420 56.287 -0.384 0.000 0.937 25 K CB 0.061 32.274 32.500 -0.479 0.000 0.718 25 K HN 0.139 nan 8.250 nan 0.000 0.438 26 H N -0.599 118.422 119.070 -0.081 0.000 2.986 26 H HA 0.243 4.802 4.556 0.004 0.000 0.267 26 H C -0.243 175.053 175.328 -0.053 0.000 1.072 26 H CA 0.183 56.204 56.048 -0.045 0.000 1.202 26 H CB 0.662 30.415 29.762 -0.016 0.000 1.535 26 H HN 0.253 nan 8.280 nan 0.000 0.522 27 Q N 0.745 120.511 119.800 -0.056 0.000 2.457 27 Q HA -0.209 4.134 4.340 0.004 0.000 0.283 27 Q C 0.967 176.957 176.000 -0.017 0.000 1.234 27 Q CA 0.175 55.961 55.803 -0.027 0.000 0.877 27 Q CB -0.498 28.337 28.738 0.162 0.000 1.250 27 Q HN 0.274 nan 8.270 nan 0.000 0.481 28 R N -0.396 119.999 120.500 -0.175 0.000 2.156 28 R HA 0.156 4.498 4.340 0.004 0.000 0.207 28 R C 0.774 177.085 176.300 0.020 0.000 1.040 28 R CA 1.192 57.312 56.100 0.034 0.000 1.013 28 R CB 0.300 30.713 30.300 0.189 0.000 0.931 28 R HN 0.373 nan 8.270 nan 0.000 0.465 29 F N -2.317 117.328 119.950 -0.508 0.000 2.662 29 F HA 0.685 5.214 4.527 0.004 0.000 0.312 29 F C -1.355 173.901 175.800 -0.906 0.000 1.113 29 F CA -2.120 55.637 58.000 -0.406 0.000 0.951 29 F CB 1.038 40.026 39.000 -0.019 0.000 1.344 29 F HN -0.266 nan 8.300 nan 0.000 0.462 30 F N 1.717 121.901 119.950 0.391 0.000 2.615 30 F HA 0.737 5.266 4.527 0.004 0.000 0.312 30 F C -1.032 174.965 175.800 0.328 0.000 1.119 30 F CA -0.966 57.188 58.000 0.256 0.000 0.979 30 F CB 2.256 41.345 39.000 0.149 0.000 1.266 30 F HN 0.457 nan 8.300 nan 0.000 0.444 31 I N 3.104 123.956 120.570 0.469 0.000 2.607 31 I HA 0.633 4.806 4.170 0.004 0.000 0.290 31 I C -1.347 174.972 176.117 0.338 0.000 1.129 31 I CA -0.979 60.543 61.300 0.370 0.000 1.042 31 I CB 2.322 40.524 38.000 0.336 0.000 1.242 31 I HN 0.262 nan 8.210 nan 0.000 0.421 32 V N 4.203 124.274 119.914 0.262 0.000 2.656 32 V HA 0.891 5.013 4.120 0.004 0.000 0.307 32 V C -0.340 175.857 176.094 0.170 0.000 1.051 32 V CA -0.462 61.977 62.300 0.231 0.000 0.893 32 V CB 1.918 33.846 31.823 0.176 0.000 0.999 32 V HN 0.854 nan 8.190 nan 0.000 0.426 33 A N 2.475 125.386 122.820 0.152 0.000 2.449 33 A HA 0.789 5.111 4.320 0.004 0.000 0.302 33 A C -1.464 176.177 177.584 0.095 0.000 1.048 33 A CA -0.465 51.635 52.037 0.106 0.000 0.708 33 A CB 1.778 20.823 19.000 0.076 0.000 1.274 33 A HN 0.720 nan 8.150 nan 0.000 0.410 34 D N 1.808 122.255 120.400 0.078 0.000 2.454 34 D HA 0.506 5.148 4.640 0.004 0.000 0.247 34 D C 0.357 176.689 176.300 0.053 0.000 1.129 34 D CA 0.180 54.217 54.000 0.062 0.000 0.877 34 D CB 1.117 41.949 40.800 0.053 0.000 1.082 34 D HN 0.738 nan 8.370 nan 0.000 0.537 35 G N 2.749 111.577 108.800 0.048 0.000 2.507 35 G HA2 0.604 4.567 3.960 0.004 0.000 0.271 35 G HA3 0.604 4.567 3.960 0.004 0.000 0.271 35 G C 0.143 175.065 174.900 0.037 0.000 1.189 35 G CA -0.520 44.605 45.100 0.042 0.000 0.859 35 G HN 0.569 nan 8.290 nan 0.000 0.542 36 M N -0.210 119.412 119.600 0.037 0.000 2.520 36 M HA 0.776 5.258 4.480 0.004 0.000 0.283 36 M C -0.380 175.942 176.300 0.036 0.000 1.237 36 M CA -0.588 54.733 55.300 0.035 0.000 0.885 36 M CB 2.239 34.864 32.600 0.042 0.000 1.727 36 M HN 1.837 nan 8.290 nan 0.000 0.468 37 G N 0.592 109.411 108.800 0.031 0.000 2.801 37 G HA2 0.370 4.333 3.960 0.004 0.000 0.648 37 G HA3 0.370 4.333 3.960 0.004 0.000 0.648 37 G C -0.573 174.338 174.900 0.018 0.000 1.415 37 G CA -0.492 44.628 45.100 0.034 0.000 0.887 37 G HN 1.260 nan 8.290 nan 0.000 0.627 38 G N -0.100 108.698 108.800 -0.004 0.000 2.611 38 G HA2 0.551 4.513 3.960 0.004 0.000 0.273 38 G HA3 0.551 4.513 3.960 0.004 0.000 0.273 38 G C 0.658 175.544 174.900 -0.024 0.000 1.305 38 G CA 0.421 45.463 45.100 -0.096 0.000 1.010 38 G HN 1.735 nan 8.290 nan 0.000 0.509 39 H N -1.185 117.895 119.070 0.017 0.000 2.741 39 H HA -0.256 4.303 4.556 0.004 0.000 0.305 39 H C 1.686 177.023 175.328 0.015 0.000 1.169 39 H CA 1.362 57.419 56.048 0.015 0.000 1.144 39 H CB -1.741 28.029 29.762 0.014 0.000 1.397 39 H HN 1.855 nan 8.280 nan 0.000 0.409 40 A N -2.064 120.799 122.820 0.072 0.000 2.899 40 A HA -0.257 4.066 4.320 0.004 0.000 0.257 40 A C 2.139 179.757 177.584 0.056 0.000 1.335 40 A CA 2.091 54.161 52.037 0.054 0.000 0.924 40 A CB -2.014 17.019 19.000 0.056 0.000 1.105 40 A HN 1.055 nan 8.150 nan 0.000 0.765 41 G N -0.598 108.242 108.800 0.066 0.000 2.402 41 G HA2 0.137 4.099 3.960 0.004 0.000 0.216 41 G HA3 0.137 4.099 3.960 0.004 0.000 0.216 41 G C 1.701 176.627 174.900 0.043 0.000 1.162 41 G CA 1.537 46.672 45.100 0.059 0.000 0.777 41 G HN 1.590 nan 8.290 nan 0.000 0.539 42 G N 0.836 109.659 108.800 0.038 0.000 2.440 42 G HA2 -0.149 3.813 3.960 0.004 0.000 0.218 42 G HA3 -0.149 3.813 3.960 0.004 0.000 0.218 42 G C 1.631 176.551 174.900 0.034 0.000 1.154 42 G CA 1.302 46.422 45.100 0.034 0.000 0.767 42 G HN 0.475 nan 8.290 nan 0.000 0.552 43 E N -0.207 120.012 120.200 0.033 0.000 2.077 43 E HA -0.027 4.326 4.350 0.004 0.000 0.193 43 E C 2.491 179.110 176.600 0.031 0.000 0.989 43 E CA 1.204 57.623 56.400 0.032 0.000 0.800 43 E CB -0.251 29.466 29.700 0.029 0.000 0.746 43 E HN 0.413 nan 8.360 nan 0.000 0.452 44 E N 0.119 120.338 120.200 0.032 0.000 2.072 44 E HA -0.149 4.203 4.350 0.004 0.000 0.191 44 E C 2.040 178.660 176.600 0.032 0.000 0.985 44 E CA 1.082 57.500 56.400 0.031 0.000 0.801 44 E CB -0.429 29.291 29.700 0.033 0.000 0.750 44 E HN 0.414 nan 8.360 nan 0.000 0.452 45 A N 0.899 123.739 122.820 0.032 0.000 1.873 45 A HA -0.137 4.185 4.320 0.004 0.000 0.215 45 A C 2.607 180.209 177.584 0.029 0.000 1.186 45 A CA 2.517 54.571 52.037 0.029 0.000 0.616 45 A CB -1.027 17.990 19.000 0.028 0.000 0.823 45 A HN 0.654 nan 8.150 nan 0.000 0.442 46 S N -0.159 115.561 115.700 0.033 0.000 2.383 46 S HA -0.206 4.267 4.470 0.004 0.000 0.227 46 S C 2.070 176.689 174.600 0.032 0.000 1.026 46 S CA 1.233 59.456 58.200 0.037 0.000 0.981 46 S CB -0.512 62.718 63.200 0.049 0.000 0.818 46 S HN 0.621 nan 8.310 nan 0.000 0.472 47 R N 1.064 121.580 120.500 0.027 0.000 2.081 47 R HA 0.038 4.381 4.340 0.004 0.000 0.235 47 R C 2.346 178.657 176.300 0.017 0.000 1.131 47 R CA 1.430 57.539 56.100 0.014 0.000 0.960 47 R CB -0.517 29.788 30.300 0.009 0.000 0.856 47 R HN 0.480 nan 8.270 nan 0.000 0.436 48 L N 0.442 121.692 121.223 0.045 0.000 2.046 48 L HA -0.147 4.195 4.340 0.004 0.000 0.208 48 L C 2.772 179.713 176.870 0.118 0.000 1.077 48 L CA 1.386 56.295 54.840 0.115 0.000 0.747 48 L CB -0.524 41.604 42.059 0.116 0.000 0.896 48 L HN 0.328 nan 8.230 nan 0.000 0.432 49 A N -0.441 122.402 122.820 0.038 0.000 1.877 49 A HA -0.167 4.155 4.320 0.004 0.000 0.216 49 A C 2.314 179.878 177.584 -0.034 0.000 1.186 49 A CA 1.948 53.973 52.037 -0.020 0.000 0.620 49 A CB -0.885 18.085 19.000 -0.051 0.000 0.822 49 A HN 0.189 nan 8.150 nan 0.000 0.443 50 V N 0.590 120.497 119.914 -0.011 0.000 2.295 50 V HA -0.243 3.880 4.120 0.004 0.000 0.246 50 V C 2.232 178.287 176.094 -0.065 0.000 1.049 50 V CA 2.355 64.651 62.300 -0.007 0.000 1.024 50 V CB -0.866 30.977 31.823 0.033 0.000 0.648 50 V HN 0.494 nan 8.190 nan 0.000 0.447 51 D N -1.194 119.153 120.400 -0.089 0.000 2.117 51 D HA -0.154 4.489 4.640 0.004 0.000 0.197 51 D C 2.173 178.350 176.300 -0.204 0.000 0.987 51 D CA 1.333 55.224 54.000 -0.182 0.000 0.829 51 D CB -0.303 40.376 40.800 -0.202 0.000 0.961 51 D HN 0.495 nan 8.370 nan 0.000 0.460 52 H N -0.121 118.903 119.070 -0.076 0.000 2.395 52 H HA 0.075 4.634 4.556 0.004 0.000 0.299 52 H C 2.415 177.711 175.328 -0.053 0.000 1.070 52 H CA 0.527 56.545 56.048 -0.050 0.000 1.356 52 H CB 0.135 29.868 29.762 -0.048 0.000 1.401 52 H HN 0.180 nan 8.280 nan 0.000 0.524 53 I N 0.506 121.068 120.570 -0.013 0.000 2.202 53 I HA -0.253 3.919 4.170 0.004 0.000 0.242 53 I C 2.898 178.942 176.117 -0.122 0.000 1.091 53 I CA 0.983 62.228 61.300 -0.092 0.000 1.368 53 I CB -0.193 37.680 38.000 -0.212 0.000 1.058 53 I HN 0.103 nan 8.210 nan 0.000 0.410 54 R N 1.089 121.515 120.500 -0.123 0.000 2.080 54 R HA -0.249 4.094 4.340 0.004 0.000 0.236 54 R C 2.282 178.495 176.300 -0.144 0.000 1.137 54 R CA 1.978 57.994 56.100 -0.141 0.000 0.943 54 R CB -0.311 29.822 30.300 -0.277 0.000 0.846 54 R HN 0.399 nan 8.270 nan 0.000 0.431 55 Q N -0.953 118.779 119.800 -0.115 0.000 2.096 55 Q HA -0.234 4.109 4.340 0.004 0.000 0.204 55 Q C 1.945 177.926 176.000 -0.031 0.000 0.982 55 Q CA 1.975 57.728 55.803 -0.082 0.000 0.850 55 Q CB -0.237 28.435 28.738 -0.110 0.000 0.901 55 Q HN 0.442 nan 8.270 nan 0.000 0.422 56 Y N 0.981 121.250 120.300 -0.052 0.000 2.145 56 Y HA -0.227 4.327 4.550 0.005 0.000 0.286 56 Y C 1.875 177.774 175.900 -0.001 0.000 1.145 56 Y CA 1.404 59.533 58.100 0.049 0.000 1.148 56 Y CB -0.050 38.429 38.460 0.032 0.000 0.981 56 Y HN 0.029 nan 8.280 nan 0.000 0.507 57 L N -0.329 120.870 121.223 -0.040 0.000 2.046 57 L HA -0.224 4.118 4.340 0.004 0.000 0.208 57 L C 2.295 179.060 176.870 -0.176 0.000 1.077 57 L CA 1.705 56.405 54.840 -0.233 0.000 0.747 57 L CB -0.605 40.961 42.059 -0.821 0.000 0.896 57 L HN 0.266 nan 8.230 nan 0.000 0.432 58 E N -0.424 119.701 120.200 -0.125 0.000 2.085 58 E HA -0.198 4.154 4.350 0.004 0.000 0.194 58 E C 2.103 178.642 176.600 -0.101 0.000 0.994 58 E CA 1.856 58.259 56.400 0.005 0.000 0.801 58 E CB -0.119 29.608 29.700 0.046 0.000 0.743 58 E HN 0.435 nan 8.360 nan 0.000 0.453 59 T N -0.269 114.153 114.554 -0.222 0.000 2.857 59 T HA -0.072 4.281 4.350 0.004 0.000 0.266 59 T C 1.301 175.661 174.700 -0.567 0.000 1.048 59 T CA 0.901 62.745 62.100 -0.426 0.000 1.139 59 T CB -0.032 68.474 68.868 -0.603 0.000 0.874 59 T HN 0.257 nan 8.240 nan 0.000 0.455 60 H N -0.476 118.431 119.070 -0.272 0.000 2.652 60 H HA 0.311 4.869 4.556 0.005 0.000 0.274 60 H C 1.715 176.977 175.328 -0.111 0.000 1.021 60 H CA -0.240 55.670 56.048 -0.230 0.000 1.187 60 H CB 0.218 29.754 29.762 -0.377 0.000 1.505 60 H HN 0.135 nan 8.280 nan 0.000 0.530 61 L N 2.253 123.473 121.223 -0.006 0.000 2.012 61 L HA -0.207 4.135 4.340 0.004 0.000 0.210 61 L C 2.574 179.456 176.870 0.020 0.000 1.073 61 L CA 2.596 57.444 54.840 0.014 0.000 0.748 61 L CB -0.869 41.209 42.059 0.032 0.000 0.891 61 L HN 0.391 nan 8.230 nan 0.000 0.431 62 E N -0.693 119.508 120.200 0.002 0.000 2.058 62 E HA -0.265 4.088 4.350 0.004 0.000 0.194 62 E C 1.849 178.481 176.600 0.054 0.000 0.997 62 E CA 1.809 58.217 56.400 0.013 0.000 0.801 62 E CB -1.041 28.650 29.700 -0.015 0.000 0.746 62 E HN 0.699 nan 8.360 nan 0.000 0.450 63 D N -0.512 119.922 120.400 0.056 0.000 2.224 63 D HA 0.021 4.664 4.640 0.004 0.000 0.205 63 D C 1.681 178.087 176.300 0.178 0.000 0.965 63 D CA 0.799 54.864 54.000 0.108 0.000 0.852 63 D CB 0.322 41.180 40.800 0.097 0.000 0.947 63 D HN 0.398 nan 8.370 nan 0.000 0.494 64 L N 0.609 121.871 121.223 0.065 0.000 2.966 64 L HA 0.094 4.436 4.340 0.004 0.000 0.262 64 L C 2.001 178.720 176.870 -0.251 0.000 1.165 64 L CA -0.033 54.720 54.840 -0.145 0.000 0.978 64 L CB 0.322 42.322 42.059 -0.098 0.000 1.337 64 L HN -0.094 nan 8.230 nan 0.000 0.563 65 Q N -0.046 119.722 119.800 -0.053 0.000 2.437 65 Q HA -0.203 4.140 4.340 0.004 0.000 0.210 65 Q C 1.575 177.536 176.000 -0.065 0.000 0.972 65 Q CA 1.747 57.517 55.803 -0.055 0.000 0.903 65 Q CB -0.508 28.251 28.738 0.035 0.000 0.967 65 Q HN 0.710 nan 8.270 nan 0.000 0.486 66 H N -1.132 117.921 119.070 -0.029 0.000 2.547 66 H HA 0.144 4.703 4.556 0.004 0.000 0.272 66 H C -0.049 175.240 175.328 -0.065 0.000 0.989 66 H CA 0.841 56.875 56.048 -0.023 0.000 1.214 66 H CB 0.255 30.014 29.762 -0.005 0.000 1.389 66 H HN 0.159 nan 8.280 nan 0.000 0.577 67 D N 0.754 120.780 120.400 -0.624 0.000 2.513 67 D HA 0.134 4.777 4.640 0.004 0.000 0.295 67 D C -1.830 174.196 176.300 -0.457 0.000 1.202 67 D CA -2.630 51.093 54.000 -0.462 0.000 0.849 67 D CB 0.978 41.505 40.800 -0.456 0.000 1.116 67 D HN 0.100 nan 8.370 nan 0.000 0.502 68 P HA -0.110 nan 4.420 nan 0.000 0.218 68 P C 1.631 178.574 177.300 -0.596 0.000 1.149 68 P CA 0.358 63.037 63.100 -0.702 0.000 0.817 68 P CB 0.659 31.532 31.700 -1.379 0.000 0.785 69 V N 0.347 119.902 119.914 -0.598 0.000 2.295 69 V HA -0.210 3.913 4.120 0.004 0.000 0.246 69 V C 2.576 178.533 176.094 -0.229 0.000 1.049 69 V CA 2.598 64.694 62.300 -0.339 0.000 1.024 69 V CB -1.902 29.784 31.823 -0.228 0.000 0.648 69 V HN 0.172 nan 8.190 nan 0.000 0.447 70 T N 0.469 114.891 114.554 -0.220 0.000 2.746 70 T HA -0.175 4.178 4.350 0.004 0.000 0.267 70 T C 1.888 176.500 174.700 -0.146 0.000 1.039 70 T CA 1.795 63.797 62.100 -0.164 0.000 1.142 70 T CB -0.338 68.441 68.868 -0.149 0.000 0.866 70 T HN 0.300 nan 8.240 nan 0.000 0.444 71 L N 0.953 122.083 121.223 -0.155 0.000 2.012 71 L HA 0.010 4.352 4.340 0.004 0.000 0.210 71 L C 2.142 178.985 176.870 -0.044 0.000 1.073 71 L CA 1.686 56.490 54.840 -0.060 0.000 0.748 71 L CB -0.738 41.271 42.059 -0.083 0.000 0.891 71 L HN 0.238 nan 8.230 nan 0.000 0.431 72 L N -0.981 120.196 121.223 -0.078 0.000 2.056 72 L HA -0.159 4.184 4.340 0.004 0.000 0.207 72 L C 2.777 179.640 176.870 -0.013 0.000 1.078 72 L CA 1.176 56.021 54.840 0.008 0.000 0.749 72 L CB -0.481 41.571 42.059 -0.011 0.000 0.901 72 L HN 0.220 nan 8.230 nan 0.000 0.433 73 R N -0.264 120.160 120.500 -0.127 0.000 2.083 73 R HA -0.211 4.132 4.340 0.004 0.000 0.237 73 R C 2.316 178.529 176.300 -0.145 0.000 1.137 73 R CA 1.620 57.634 56.100 -0.143 0.000 0.951 73 R CB -0.346 29.865 30.300 -0.148 0.000 0.851 73 R HN 0.472 nan 8.270 nan 0.000 0.434 74 Q N -0.259 119.396 119.800 -0.241 0.000 2.167 74 Q HA -0.076 4.266 4.340 0.004 0.000 0.202 74 Q C 2.146 177.642 176.000 -0.840 0.000 0.970 74 Q CA 1.345 56.867 55.803 -0.469 0.000 0.855 74 Q CB -0.039 28.445 28.738 -0.424 0.000 0.911 74 Q HN 0.367 nan 8.270 nan 0.000 0.438 75 A N 0.288 122.700 122.820 -0.680 0.000 1.873 75 A HA -0.165 4.157 4.320 0.004 0.000 0.215 75 A C 1.711 179.171 177.584 -0.206 0.000 1.186 75 A CA 1.122 52.855 52.037 -0.507 0.000 0.616 75 A CB -0.700 18.252 19.000 -0.082 0.000 0.823 75 A HN 0.299 nan 8.150 nan 0.000 0.442 76 F N 0.030 119.842 119.950 -0.229 0.000 2.171 76 F HA -0.082 4.449 4.527 0.008 0.000 0.300 76 F C 2.107 177.810 175.800 -0.162 0.000 1.090 76 F CA 1.230 59.146 58.000 -0.140 0.000 1.293 76 F CB -0.476 38.465 39.000 -0.098 0.000 1.013 76 F HN 0.085 nan 8.300 nan 0.000 0.486 77 L N -0.862 120.346 121.223 -0.024 0.000 2.093 77 L HA -0.190 4.152 4.340 0.004 0.000 0.208 77 L C 2.662 179.449 176.870 -0.139 0.000 1.085 77 L CA 1.032 55.819 54.840 -0.088 0.000 0.755 77 L CB -0.967 41.021 42.059 -0.119 0.000 0.904 77 L HN 0.123 nan 8.230 nan 0.000 0.435 78 A N 0.095 122.788 122.820 -0.212 0.000 1.902 78 A HA -0.178 4.144 4.320 0.004 0.000 0.217 78 A C 2.544 179.992 177.584 -0.227 0.000 1.181 78 A CA 1.755 53.682 52.037 -0.183 0.000 0.623 78 A CB -0.700 18.222 19.000 -0.129 0.000 0.818 78 A HN 0.392 nan 8.150 nan 0.000 0.443 79 A N 0.113 122.827 122.820 -0.176 0.000 1.877 79 A HA -0.232 4.090 4.320 0.004 0.000 0.216 79 A C 2.085 179.569 177.584 -0.166 0.000 1.186 79 A CA 1.755 53.688 52.037 -0.172 0.000 0.620 79 A CB -0.846 18.064 19.000 -0.150 0.000 0.822 79 A HN 0.696 nan 8.150 nan 0.000 0.443 80 N N -1.074 117.559 118.700 -0.111 0.000 2.043 80 N HA -0.231 4.512 4.740 0.004 0.000 0.193 80 N C 1.773 177.226 175.510 -0.095 0.000 1.037 80 N CA 1.967 54.973 53.050 -0.073 0.000 0.851 80 N CB -0.254 38.210 38.487 -0.039 0.000 1.027 80 N HN 0.607 nan 8.380 nan 0.000 0.422 81 H N -0.609 118.389 119.070 -0.120 0.000 2.353 81 H HA 0.055 4.613 4.556 0.004 0.000 0.300 81 H C 2.280 177.522 175.328 -0.144 0.000 1.090 81 H CA 0.905 56.885 56.048 -0.113 0.000 1.327 81 H CB -0.792 28.906 29.762 -0.105 0.000 1.383 81 H HN 0.583 nan 8.280 nan 0.000 0.508 82 A N 0.528 123.194 122.820 -0.256 0.000 1.940 82 A HA -0.090 4.232 4.320 0.004 0.000 0.219 82 A C 2.457 179.960 177.584 -0.135 0.000 1.176 82 A CA 1.778 53.638 52.037 -0.296 0.000 0.631 82 A CB -0.704 17.826 19.000 -0.783 0.000 0.814 82 A HN 0.561 nan 8.150 nan 0.000 0.446 83 I N -0.779 119.727 120.570 -0.106 0.000 2.286 83 I HA -0.171 4.001 4.170 0.004 0.000 0.245 83 I C 2.322 178.420 176.117 -0.031 0.000 1.104 83 I CA 0.861 62.135 61.300 -0.044 0.000 1.397 83 I CB -0.318 37.664 38.000 -0.030 0.000 1.072 83 I HN 0.137 nan 8.210 nan 0.000 0.417 84 V N 0.746 120.636 119.914 -0.040 0.000 2.332 84 V HA -0.253 3.870 4.120 0.004 0.000 0.248 84 V C 2.536 178.615 176.094 -0.024 0.000 1.055 84 V CA 1.739 64.023 62.300 -0.027 0.000 1.038 84 V CB -0.627 31.178 31.823 -0.031 0.000 0.651 84 V HN 0.401 nan 8.190 nan 0.000 0.450 85 E N -0.209 119.970 120.200 -0.035 0.000 2.085 85 E HA -0.232 4.120 4.350 0.004 0.000 0.194 85 E C 2.333 178.925 176.600 -0.013 0.000 0.994 85 E CA 1.220 57.605 56.400 -0.024 0.000 0.801 85 E CB -0.300 29.382 29.700 -0.031 0.000 0.743 85 E HN 0.588 nan 8.360 nan 0.000 0.453 86 Q N 0.530 120.324 119.800 -0.010 0.000 2.123 86 Q HA -0.091 4.252 4.340 0.004 0.000 0.199 86 Q C 2.165 178.167 176.000 0.002 0.000 0.966 86 Q CA 0.916 56.720 55.803 0.001 0.000 0.845 86 Q CB -0.222 28.521 28.738 0.009 0.000 0.907 86 Q HN 0.460 nan 8.270 nan 0.000 0.439 87 Q N 0.439 120.240 119.800 0.001 0.000 1.975 87 Q HA -0.125 4.217 4.340 0.004 0.000 0.205 87 Q C 2.165 178.166 176.000 0.002 0.000 0.990 87 Q CA 1.140 56.946 55.803 0.005 0.000 0.845 87 Q CB -0.219 28.522 28.738 0.005 0.000 0.913 87 Q HN 0.265 nan 8.270 nan 0.000 0.420 88 R N -0.268 120.231 120.500 -0.002 0.000 2.204 88 R HA -0.198 4.145 4.340 0.004 0.000 0.253 88 R C 1.686 177.984 176.300 -0.003 0.000 1.172 88 R CA 1.726 57.825 56.100 -0.003 0.000 0.994 88 R CB -0.253 30.044 30.300 -0.006 0.000 0.874 88 R HN 0.366 nan 8.270 nan 0.000 0.462 89 Q N -0.294 119.504 119.800 -0.003 0.000 2.155 89 Q HA 0.238 4.581 4.340 0.004 0.000 0.273 89 Q C -0.093 175.905 176.000 -0.004 0.000 0.857 89 Q CA 0.503 56.304 55.803 -0.003 0.000 1.116 89 Q CB 0.016 nan 28.738 nan 0.000 1.209 89 Q HN 0.590 nan 8.270 nan 0.000 0.460 90 N N -0.704 117.994 118.700 -0.004 0.000 2.732 90 N HA 0.558 5.301 4.740 0.004 0.000 0.235 90 N C 1.240 176.744 175.510 -0.010 0.000 1.466 90 N CA 0.759 53.805 53.050 -0.006 0.000 0.751 90 N CB -0.107 nan 38.487 nan 0.000 1.317 90 N HN 0.691 nan 8.380 nan 0.000 0.525 91 S N 0.048 115.736 115.700 -0.019 0.000 2.389 91 S HA -0.050 4.422 4.470 0.004 0.000 0.231 91 S C 2.428 177.009 174.600 -0.032 0.000 1.052 91 S CA 2.686 60.872 58.200 -0.023 0.000 1.053 91 S CB -0.370 nan 63.200 nan 0.000 0.886 91 S HN 1.661 nan 8.310 nan 0.000 0.456 92 A N 0.353 123.131 122.820 -0.071 0.000 2.015 92 A HA 0.048 4.371 4.320 0.004 0.000 0.219 92 A C 2.027 179.620 177.584 0.014 0.000 1.163 92 A CA 1.200 53.156 52.037 -0.135 0.000 0.646 92 A CB -0.097 18.728 19.000 -0.292 0.000 0.806 92 A HN 0.555 nan 8.150 nan 0.000 0.448 93 R N -0.765 119.752 120.500 0.028 0.000 2.694 93 R HA 0.373 4.715 4.340 0.004 0.000 0.334 93 R C 1.326 177.652 176.300 0.044 0.000 1.143 93 R CA 0.391 56.528 56.100 0.061 0.000 1.073 93 R CB 0.172 30.503 30.300 0.052 0.000 1.366 93 R HN 0.400 nan 8.270 nan 0.000 0.577 94 A N 1.472 124.315 122.820 0.038 0.000 2.121 94 A HA -0.148 4.174 4.320 0.004 0.000 0.218 94 A C 1.275 178.880 177.584 0.035 0.000 1.154 94 A CA 1.406 53.460 52.037 0.029 0.000 0.679 94 A CB -0.016 18.998 19.000 0.022 0.000 0.795 94 A HN 0.376 nan 8.150 nan 0.000 0.458 95 D N -0.608 119.821 120.400 0.048 0.000 2.395 95 D HA 0.101 4.743 4.640 0.004 0.000 0.213 95 D C 0.799 177.128 176.300 0.047 0.000 1.110 95 D CA -0.290 53.739 54.000 0.048 0.000 0.835 95 D CB -0.972 39.861 40.800 0.054 0.000 0.965 95 D HN 0.617 nan 8.370 nan 0.000 0.505 96 M N -0.302 119.325 119.600 0.045 0.000 2.252 96 M HA 0.500 4.983 4.480 0.004 0.000 0.333 96 M C 0.190 176.511 176.300 0.035 0.000 1.111 96 M CA 0.362 55.686 55.300 0.041 0.000 1.140 96 M CB 1.005 33.629 32.600 0.040 0.000 1.538 96 M HN -0.052 nan 8.290 nan 0.000 0.448 97 G N 0.404 109.225 108.800 0.036 0.000 2.649 97 G HA2 0.633 4.596 3.960 0.004 0.000 0.290 97 G HA3 0.633 4.596 3.960 0.004 0.000 0.290 97 G C -1.797 173.126 174.900 0.037 0.000 1.426 97 G CA -0.440 44.680 45.100 0.034 0.000 0.794 97 G HN 0.929 nan 8.290 nan 0.000 0.483 98 T N -0.997 113.580 114.554 0.039 0.000 2.885 98 T HA 0.646 4.998 4.350 0.004 0.000 0.322 98 T C 0.317 175.053 174.700 0.061 0.000 1.387 98 T CA 0.364 62.492 62.100 0.045 0.000 1.041 98 T CB 1.313 70.203 68.868 0.037 0.000 1.287 98 T HN 1.351 nan 8.240 nan 0.000 0.491 99 T N 1.101 115.701 114.554 0.076 0.000 2.754 99 T HA 0.804 5.156 4.350 0.004 0.000 0.286 99 T C 0.096 174.862 174.700 0.110 0.000 0.997 99 T CA -0.220 61.946 62.100 0.110 0.000 0.982 99 T CB 1.001 69.938 68.868 0.116 0.000 1.027 99 T HN 1.190 nan 8.240 nan 0.000 0.529 100 A N 0.527 123.450 122.820 0.171 0.000 2.547 100 A HA 0.670 4.992 4.320 0.004 0.000 0.297 100 A C -0.573 177.192 177.584 0.302 0.000 1.056 100 A CA -0.705 51.425 52.037 0.154 0.000 0.688 100 A CB 1.510 20.479 19.000 -0.051 0.000 1.282 100 A HN 1.750 nan 8.150 nan 0.000 0.400 101 V N -0.437 119.634 119.914 0.262 0.000 2.680 101 V HA 0.939 5.062 4.120 0.004 0.000 0.309 101 V C -0.615 175.673 176.094 0.323 0.000 1.052 101 V CA -0.814 61.675 62.300 0.314 0.000 0.908 101 V CB 1.274 33.213 31.823 0.192 0.000 1.001 101 V HN 0.885 nan 8.190 nan 0.000 0.431 102 V N 4.969 125.121 119.914 0.396 0.000 2.760 102 V HA 0.565 4.688 4.120 0.004 0.000 0.309 102 V C -0.502 175.820 176.094 0.380 0.000 1.077 102 V CA -0.373 62.167 62.300 0.399 0.000 0.910 102 V CB 2.062 34.158 31.823 0.454 0.000 1.008 102 V HN 0.874 nan 8.190 nan 0.000 0.424 103 I N 4.909 125.734 120.570 0.425 0.000 2.404 103 I HA 0.489 4.661 4.170 0.004 0.000 0.293 103 I C -1.065 175.362 176.117 0.517 0.000 0.992 103 I CA -0.739 60.817 61.300 0.428 0.000 1.149 103 I CB 1.889 40.114 38.000 0.374 0.000 1.315 103 I HN 0.404 nan 8.210 nan 0.000 0.446 104 L N 8.057 129.554 121.223 0.457 0.000 2.325 104 L HA 0.548 4.890 4.340 0.004 0.000 0.281 104 L C -1.115 176.025 176.870 0.450 0.000 1.004 104 L CA -0.167 54.938 54.840 0.441 0.000 0.823 104 L CB 1.232 43.495 42.059 0.339 0.000 1.236 104 L HN 0.433 nan 8.230 nan 0.000 0.415 105 L N 4.449 125.921 121.223 0.414 0.000 2.350 105 L HA 0.373 4.715 4.340 0.004 0.000 0.275 105 L C 0.093 177.152 176.870 0.316 0.000 1.099 105 L CA -0.853 54.194 54.840 0.345 0.000 0.808 105 L CB 1.051 43.306 42.059 0.326 0.000 1.149 105 L HN 0.707 nan 8.230 nan 0.000 0.442 106 D N 1.701 122.284 120.400 0.304 0.000 2.363 106 D HA -0.049 4.593 4.640 0.004 0.000 0.240 106 D C 0.680 177.093 176.300 0.188 0.000 1.236 106 D CA -0.219 53.941 54.000 0.267 0.000 0.927 106 D CB 0.777 41.744 40.800 0.278 0.000 1.150 106 D HN 0.546 nan 8.370 nan 0.000 0.458 107 E N -0.504 119.788 120.200 0.153 0.000 2.097 107 E HA -0.262 4.090 4.350 0.004 0.000 0.196 107 E C 1.658 178.321 176.600 0.106 0.000 1.000 107 E CA 1.503 57.974 56.400 0.117 0.000 0.804 107 E CB -0.008 29.748 29.700 0.094 0.000 0.740 107 E HN 0.389 nan 8.360 nan 0.000 0.454 108 K N -0.245 120.217 120.400 0.103 0.000 2.097 108 K HA -0.135 4.188 4.320 0.004 0.000 0.206 108 K C 1.214 177.868 176.600 0.089 0.000 1.049 108 K CA 1.751 58.089 56.287 0.085 0.000 0.933 108 K CB -0.193 32.352 32.500 0.075 0.000 0.717 108 K HN 0.247 nan 8.250 nan 0.000 0.442 109 G N 0.377 109.242 108.800 0.108 0.000 2.176 109 G HA2 -0.226 3.736 3.960 0.004 0.000 0.232 109 G HA3 -0.226 3.736 3.960 0.004 0.000 0.232 109 G C 0.098 175.051 174.900 0.088 0.000 0.986 109 G CA 0.555 45.723 45.100 0.113 0.000 0.643 109 G HN 0.566 nan 8.290 nan 0.000 0.522 110 D N -0.745 119.697 120.400 0.070 0.000 2.462 110 D HA 0.297 4.940 4.640 0.004 0.000 0.221 110 D C 0.603 176.912 176.300 0.015 0.000 1.173 110 D CA -0.234 53.791 54.000 0.040 0.000 0.831 110 D CB 0.225 41.044 40.800 0.031 0.000 1.001 110 D HN 0.610 nan 8.370 nan 0.000 0.499 111 R N 0.240 120.754 120.500 0.024 0.000 2.575 111 R HA 0.714 5.057 4.340 0.004 0.000 0.293 111 R C -1.771 174.511 176.300 -0.030 0.000 0.983 111 R CA -0.765 55.301 56.100 -0.057 0.000 0.887 111 R CB 1.815 32.060 30.300 -0.092 0.000 1.184 111 R HN -0.008 nan 8.270 nan 0.000 0.445 112 A N 4.283 127.042 122.820 -0.102 0.000 2.291 112 A HA 0.433 4.755 4.320 0.004 0.000 0.311 112 A C -1.655 175.871 177.584 -0.097 0.000 1.224 112 A CA -0.635 51.407 52.037 0.009 0.000 0.821 112 A CB 0.329 19.357 19.000 0.046 0.000 1.172 112 A HN 0.733 nan 8.150 nan 0.000 0.494 113 W N 1.811 123.178 121.300 0.111 0.000 2.311 113 W HA 0.474 5.135 4.660 0.002 0.000 0.310 113 W C -0.253 176.334 176.519 0.112 0.000 1.274 113 W CA -0.201 57.200 57.345 0.093 0.000 1.215 113 W CB 1.244 30.757 29.460 0.087 0.000 1.227 113 W HN 0.593 nan 8.180 nan 0.000 0.523 114 C N 4.071 123.527 119.300 0.259 0.000 2.298 114 C HA 0.858 5.320 4.460 0.004 0.000 0.323 114 C C 0.379 175.493 174.990 0.207 0.000 1.284 114 C CA -0.662 58.474 59.018 0.197 0.000 1.577 114 C CB -0.707 27.087 27.740 0.090 0.000 2.249 114 C HN 0.676 nan 8.230 nan 0.000 0.497 115 A N 4.311 127.268 122.820 0.228 0.000 2.371 115 A HA 0.942 5.264 4.320 0.004 0.000 0.311 115 A C -0.664 177.062 177.584 0.237 0.000 1.068 115 A CA -0.252 51.850 52.037 0.109 0.000 0.744 115 A CB 1.000 19.989 19.000 -0.018 0.000 1.239 115 A HN 1.066 nan 8.150 nan 0.000 0.435 116 H N -0.622 118.408 119.070 -0.066 0.000 3.042 116 H HA 0.719 5.276 4.556 0.002 0.000 0.346 116 H C -2.477 172.946 175.328 0.159 0.000 1.294 116 H CA -0.999 55.125 56.048 0.126 0.000 1.141 116 H CB 1.095 30.892 29.762 0.058 0.000 1.872 116 H HN 0.588 nan 8.280 nan 0.000 0.541 117 V N 1.677 121.712 119.914 0.202 0.000 2.569 117 V HA 0.621 4.744 4.120 0.004 0.000 0.301 117 V C 0.657 176.912 176.094 0.270 0.000 1.044 117 V CA 0.396 62.818 62.300 0.203 0.000 0.874 117 V CB 0.792 32.753 31.823 0.231 0.000 1.002 117 V HN 1.444 nan 8.190 nan 0.000 0.424 118 G N 4.319 113.332 108.800 0.355 0.000 2.416 118 G HA2 0.348 4.310 3.960 0.004 0.000 0.203 118 G HA3 0.348 4.310 3.960 0.004 0.000 0.203 118 G C 0.162 175.130 174.900 0.112 0.000 1.227 118 G CA -0.086 45.129 45.100 0.192 0.000 1.041 118 G HN 1.761 nan 8.290 nan 0.000 0.546 119 A N -0.644 122.231 122.820 0.092 0.000 2.609 119 A HA 0.765 5.087 4.320 0.004 0.000 0.286 119 A C 0.914 178.527 177.584 0.048 0.000 1.138 119 A CA 1.405 53.473 52.037 0.051 0.000 0.960 119 A CB 0.079 19.123 19.000 0.074 0.000 1.208 119 A HN 1.530 nan 8.150 nan 0.000 0.541 120 S N 0.463 116.203 115.700 0.066 0.000 2.600 120 S HA 0.505 4.978 4.470 0.004 0.000 0.265 120 S C 0.358 174.948 174.600 -0.016 0.000 1.325 120 S CA -0.047 58.185 58.200 0.053 0.000 1.002 120 S CB 0.614 63.867 63.200 0.088 0.000 0.921 120 S HN 0.597 nan 8.310 nan 0.000 0.554 121 R N 0.352 120.842 120.500 -0.016 0.000 2.807 121 R HA 0.614 4.957 4.340 0.004 0.000 0.276 121 R C -1.104 175.154 176.300 -0.070 0.000 0.979 121 R CA -0.642 55.378 56.100 -0.133 0.000 0.928 121 R CB 1.455 31.662 30.300 -0.155 0.000 1.191 121 R HN 0.487 nan 8.270 nan 0.000 0.471 122 I N 2.019 122.481 120.570 -0.179 0.000 2.433 122 I HA 0.372 4.545 4.170 0.004 0.000 0.292 122 I C -1.040 174.992 176.117 -0.142 0.000 1.001 122 I CA -0.678 60.585 61.300 -0.061 0.000 1.119 122 I CB 1.196 39.173 38.000 -0.038 0.000 1.289 122 I HN 0.408 nan 8.210 nan 0.000 0.438 123 Y N 4.676 124.965 120.300 -0.019 0.000 2.549 123 Y HA 0.615 5.169 4.550 0.007 0.000 0.339 123 Y C -0.013 175.901 175.900 0.022 0.000 1.053 123 Y CA -0.800 57.301 58.100 0.001 0.000 1.105 123 Y CB 1.658 40.131 38.460 0.022 0.000 1.258 123 Y HN 0.382 nan 8.280 nan 0.000 0.478 124 R N 1.650 122.275 120.500 0.209 0.000 2.599 124 R HA 0.280 4.622 4.340 0.004 0.000 0.295 124 R C -2.072 174.357 176.300 0.216 0.000 0.963 124 R CA -0.697 55.501 56.100 0.163 0.000 0.883 124 R CB 1.393 31.737 30.300 0.074 0.000 1.171 124 R HN 0.925 nan 8.270 nan 0.000 0.450 125 W N 4.753 126.061 121.300 0.013 0.000 2.666 125 W HA 0.532 5.195 4.660 0.004 0.000 0.334 125 W C -0.957 175.554 176.519 -0.014 0.000 1.051 125 W CA -0.820 56.522 57.345 -0.005 0.000 1.224 125 W CB 1.086 30.531 29.460 -0.025 0.000 1.405 125 W HN 0.533 nan 8.180 nan 0.000 0.513 126 R N 3.689 123.765 120.500 -0.706 0.000 2.523 126 R HA 0.211 4.553 4.340 0.004 0.000 0.278 126 R C -0.671 175.012 176.300 -1.028 0.000 1.150 126 R CA -0.552 55.145 56.100 -0.672 0.000 0.987 126 R CB 1.291 31.420 30.300 -0.286 0.000 1.232 126 R HN 0.362 nan 8.270 nan 0.000 0.424 127 K N 3.447 123.209 120.400 -1.063 0.000 3.278 127 K HA -0.165 4.157 4.320 0.004 0.000 0.270 127 K C -0.473 175.729 176.600 -0.664 0.000 0.955 127 K CA 1.457 57.349 56.287 -0.658 0.000 0.723 127 K CB -1.971 30.329 32.500 -0.332 0.000 1.382 127 K HN 1.068 nan 8.250 nan 0.000 0.461 128 D N -2.178 117.629 120.400 -0.989 0.000 3.079 128 D HA -0.179 4.463 4.640 0.004 0.000 0.214 128 D C 0.082 176.184 176.300 -0.329 0.000 1.145 128 D CA 1.738 55.551 54.000 -0.313 0.000 0.958 128 D CB -0.635 40.129 40.800 -0.060 0.000 1.117 128 D HN 0.844 nan 8.370 nan 0.000 0.416 129 Q N -0.346 119.098 119.800 -0.594 0.000 2.345 129 Q HA 0.682 5.025 4.340 0.004 0.000 0.268 129 Q C -0.683 175.148 176.000 -0.281 0.000 1.054 129 Q CA -0.899 54.717 55.803 -0.311 0.000 0.835 129 Q CB 2.757 31.348 28.738 -0.244 0.000 1.339 129 Q HN 0.102 nan 8.270 nan 0.000 0.447 130 L N 1.689 122.888 121.223 -0.040 0.000 2.385 130 L HA 0.397 4.740 4.340 0.004 0.000 0.273 130 L C -1.404 175.542 176.870 0.127 0.000 0.990 130 L CA -0.109 54.797 54.840 0.110 0.000 0.821 130 L CB 2.069 44.228 42.059 0.167 0.000 1.279 130 L HN 0.647 nan 8.230 nan 0.000 0.412 131 Q N 3.416 123.318 119.800 0.171 0.000 2.321 131 Q HA 0.356 4.698 4.340 0.004 0.000 0.270 131 Q C -1.284 174.796 176.000 0.135 0.000 1.032 131 Q CA -0.606 55.270 55.803 0.121 0.000 0.784 131 Q CB 1.762 30.519 28.738 0.032 0.000 1.264 131 Q HN 0.723 nan 8.270 nan 0.000 0.448 132 Q N 4.596 124.392 119.800 -0.006 0.000 2.296 132 Q HA 0.100 4.443 4.340 0.004 0.000 0.262 132 Q C 0.264 176.107 176.000 -0.262 0.000 0.981 132 Q CA -0.152 55.404 55.803 -0.412 0.000 0.905 132 Q CB 0.720 29.161 28.738 -0.496 0.000 1.186 132 Q HN 0.754 nan 8.270 nan 0.000 0.399 133 I N 2.062 122.463 120.570 -0.281 0.000 2.556 133 I HA -0.044 4.129 4.170 0.004 0.000 0.251 133 I C 1.271 177.264 176.117 -0.207 0.000 1.105 133 I CA 0.811 62.005 61.300 -0.177 0.000 1.436 133 I CB -1.001 36.926 38.000 -0.121 0.000 1.139 133 I HN 0.618 nan 8.210 nan 0.000 0.438 134 T N -0.645 113.711 114.554 -0.330 0.000 2.910 134 T HA 0.287 4.640 4.350 0.004 0.000 0.293 134 T C 0.264 174.749 174.700 -0.358 0.000 1.015 134 T CA -0.433 61.392 62.100 -0.458 0.000 1.094 134 T CB 1.972 70.275 68.868 -0.942 0.000 0.968 134 T HN 0.075 nan 8.240 nan 0.000 0.521 135 S N 1.501 117.077 115.700 -0.206 0.000 2.429 135 S HA 0.274 4.747 4.470 0.004 0.000 0.302 135 S C -0.511 174.034 174.600 -0.091 0.000 1.115 135 S CA -0.837 57.303 58.200 -0.100 0.000 1.095 135 S CB -0.235 62.969 63.200 0.007 0.000 0.987 135 S HN 0.697 nan 8.310 nan 0.000 0.474 136 D N 3.506 123.840 120.400 -0.110 0.000 2.533 136 D HA 0.002 4.644 4.640 0.004 0.000 0.236 136 D C 0.104 176.384 176.300 -0.034 0.000 1.137 136 D CA 0.848 54.797 54.000 -0.085 0.000 0.867 136 D CB 0.115 40.889 40.800 -0.043 0.000 1.170 136 D HN 0.633 nan 8.370 nan 0.000 0.474 137 H N 0.757 119.842 119.070 0.024 0.000 2.855 137 H HA 0.285 4.842 4.556 0.002 0.000 0.238 137 H C 0.230 175.425 175.328 -0.221 0.000 1.847 137 H CA -0.523 55.452 56.048 -0.122 0.000 1.368 137 H CB -0.147 29.525 29.762 -0.150 0.000 1.758 137 H HN 0.219 nan 8.280 nan 0.000 0.546 138 T N -3.046 111.441 114.554 -0.113 0.000 2.907 138 T HA 0.074 4.426 4.350 0.004 0.000 0.292 138 T C 0.781 175.346 174.700 -0.225 0.000 1.043 138 T CA -1.062 60.911 62.100 -0.213 0.000 1.003 138 T CB 1.055 69.885 68.868 -0.064 0.000 1.084 138 T HN 0.496 nan 8.240 nan 0.000 0.483 139 W N 0.280 121.580 121.300 0.001 0.000 2.338 139 W HA 0.022 4.682 4.660 0.000 0.000 0.304 139 W C 1.920 178.402 176.519 -0.060 0.000 1.212 139 W CA -0.069 57.261 57.345 -0.026 0.000 1.264 139 W CB -0.587 28.850 29.460 -0.037 0.000 1.142 139 W HN 0.522 nan 8.180 nan 0.000 0.512 140 I N 0.781 121.410 120.570 0.097 0.000 2.286 140 I HA -0.247 3.925 4.170 0.004 0.000 0.248 140 I C 2.506 178.614 176.117 -0.014 0.000 1.115 140 I CA 1.668 62.945 61.300 -0.038 0.000 1.392 140 I CB -1.269 36.639 38.000 -0.153 0.000 1.065 140 I HN 0.004 nan 8.210 nan 0.000 0.418 141 A N -0.706 122.110 122.820 -0.006 0.000 1.897 141 A HA -0.197 4.126 4.320 0.004 0.000 0.215 141 A C 2.228 179.822 177.584 0.017 0.000 1.181 141 A CA 1.123 53.159 52.037 -0.003 0.000 0.620 141 A CB -0.537 18.456 19.000 -0.011 0.000 0.821 141 A HN 0.460 nan 8.150 nan 0.000 0.443 142 Q N -0.397 119.422 119.800 0.032 0.000 2.096 142 Q HA -0.174 4.168 4.340 0.004 0.000 0.204 142 Q C 2.416 178.449 176.000 0.056 0.000 0.982 142 Q CA 1.481 57.314 55.803 0.051 0.000 0.850 142 Q CB -0.426 28.361 28.738 0.082 0.000 0.901 142 Q HN 0.691 nan 8.270 nan 0.000 0.422 143 A N 0.400 123.256 122.820 0.060 0.000 1.858 143 A HA -0.166 4.156 4.320 0.004 0.000 0.216 143 A C 2.343 179.946 177.584 0.031 0.000 1.190 143 A CA 1.573 53.638 52.037 0.047 0.000 0.617 143 A CB -0.873 18.149 19.000 0.036 0.000 0.827 143 A HN 0.228 nan 8.150 nan 0.000 0.443 144 V N 0.006 119.934 119.914 0.023 0.000 2.380 144 V HA -0.326 3.796 4.120 0.004 0.000 0.251 144 V C 3.268 179.372 176.094 0.018 0.000 1.063 144 V CA 2.721 65.032 62.300 0.018 0.000 1.055 144 V CB -1.618 30.212 31.823 0.012 0.000 0.657 144 V HN 0.825 nan 8.190 nan 0.000 0.455 145 Q N -0.402 119.410 119.800 0.020 0.000 2.084 145 Q HA 0.015 4.358 4.340 0.004 0.000 0.202 145 Q C 1.746 177.758 176.000 0.020 0.000 0.978 145 Q CA 2.372 58.186 55.803 0.019 0.000 0.844 145 Q CB -1.065 27.687 28.738 0.022 0.000 0.898 145 Q HN 0.777 nan 8.270 nan 0.000 0.426 146 L N -0.921 120.317 121.223 0.025 0.000 2.788 146 L HA 0.778 5.120 4.340 0.004 0.000 0.151 146 L C 1.751 178.633 176.870 0.021 0.000 1.548 146 L CA 0.202 55.057 54.840 0.024 0.000 2.184 146 L CB -0.758 41.320 42.059 0.030 0.000 2.730 146 L HN 0.613 nan 8.230 nan 0.000 0.588 147 G N -0.351 108.462 108.800 0.022 0.000 4.178 147 G HA2 0.671 4.633 3.960 0.004 0.000 0.287 147 G HA3 0.671 4.633 3.960 0.004 0.000 0.287 147 G C 0.095 175.008 174.900 0.022 0.000 1.293 147 G CA 0.955 46.067 45.100 0.019 0.000 1.393 147 G HN 1.737 nan 8.290 nan 0.000 0.623 148 S N -1.512 114.202 115.700 0.024 0.000 2.533 148 S HA 0.914 5.386 4.470 0.004 0.000 0.271 148 S C -0.461 174.156 174.600 0.029 0.000 1.143 148 S CA -0.062 58.155 58.200 0.029 0.000 0.891 148 S CB 0.909 64.129 63.200 0.033 0.000 1.105 148 S HN 1.306 nan 8.310 nan 0.000 0.468 155 R N -0.177 120.348 120.500 0.041 0.000 2.285 155 R HA 0.318 4.660 4.340 0.004 0.000 0.213 155 R C 1.907 178.229 176.300 0.037 0.000 1.068 155 R CA 2.538 58.655 56.100 0.028 0.000 1.004 155 R CB -1.478 28.843 30.300 0.035 0.000 0.873 155 R HN 1.391 nan 8.270 nan 0.000 0.467 156 Q N -0.460 119.373 119.800 0.054 0.000 2.246 156 Q HA 0.199 4.541 4.340 0.004 0.000 0.222 156 Q C 0.724 176.757 176.000 0.055 0.000 0.851 156 Q CA -0.171 55.660 55.803 0.048 0.000 0.945 156 Q CB -0.130 28.628 28.738 0.034 0.000 1.122 156 Q HN 0.820 nan 8.270 nan 0.000 0.508 157 H N 1.451 120.515 119.070 -0.010 0.000 2.928 157 H HA 0.071 4.631 4.556 0.006 0.000 0.338 157 H C -1.805 173.518 175.328 -0.009 0.000 1.047 157 H CA -1.287 54.758 56.048 -0.005 0.000 1.435 157 H CB 1.847 31.608 29.762 -0.002 0.000 1.428 157 H HN 0.071 nan 8.280 nan 0.000 0.590 158 P HA -0.083 nan 4.420 nan 0.000 0.222 158 P C 1.009 178.440 177.300 0.218 0.000 1.147 158 P CA 1.809 64.968 63.100 0.099 0.000 0.790 158 P CB -0.144 31.553 31.700 -0.004 0.000 0.780 159 W N 0.511 122.083 121.300 0.453 0.000 3.102 159 W HA 0.240 4.903 4.660 0.004 0.000 0.401 159 W C 1.803 178.380 176.519 0.096 0.000 1.070 159 W CA -0.316 57.179 57.345 0.249 0.000 1.921 159 W CB -1.303 28.299 29.460 0.238 0.000 1.118 159 W HN 0.010 nan 8.180 nan 0.000 0.647 160 R N -0.789 119.726 120.500 0.025 0.000 2.152 160 R HA -0.140 4.202 4.340 0.004 0.000 0.232 160 R C 1.186 177.374 176.300 -0.186 0.000 1.117 160 R CA 1.799 57.809 56.100 -0.149 0.000 0.981 160 R CB -0.806 29.345 30.300 -0.247 0.000 0.870 160 R HN 0.506 nan 8.270 nan 0.000 0.451 161 H N 0.495 119.616 119.070 0.085 0.000 2.529 161 H HA 0.237 4.796 4.556 0.005 0.000 0.277 161 H C -0.091 175.281 175.328 0.073 0.000 1.004 161 H CA -0.255 55.834 56.048 0.068 0.000 1.167 161 H CB 0.437 30.240 29.762 0.068 0.000 1.445 161 H HN -0.057 nan 8.280 nan 0.000 0.554 162 V N 3.272 123.293 119.914 0.179 0.000 2.446 162 V HA -0.002 4.121 4.120 0.004 0.000 0.276 162 V C 0.799 176.949 176.094 0.094 0.000 1.030 162 V CA -0.063 62.355 62.300 0.196 0.000 1.033 162 V CB 0.539 32.541 31.823 0.298 0.000 0.993 162 V HN 0.163 nan 8.190 nan 0.000 0.477 163 L N 4.681 125.930 121.223 0.044 0.000 2.371 163 L HA 0.261 4.604 4.340 0.004 0.000 0.272 163 L C 1.408 178.050 176.870 -0.381 0.000 1.124 163 L CA 0.079 54.851 54.840 -0.114 0.000 0.816 163 L CB 1.453 43.502 42.059 -0.017 0.000 1.129 163 L HN 0.832 nan 8.230 nan 0.000 0.448 164 S N 0.554 115.811 115.700 -0.739 0.000 2.503 164 S HA 0.170 4.643 4.470 0.004 0.000 0.215 164 S C 0.516 174.806 174.600 -0.516 0.000 1.003 164 S CA -0.305 57.169 58.200 -1.210 0.000 0.910 164 S CB 0.422 62.554 63.200 -1.779 0.000 0.790 164 S HN 0.653 nan 8.310 nan 0.000 0.514 165 Q N -0.056 119.571 119.800 -0.288 0.000 2.379 165 Q HA 0.606 4.949 4.340 0.004 0.000 0.278 165 Q C -1.700 174.272 176.000 -0.048 0.000 1.068 165 Q CA -0.472 55.222 55.803 -0.182 0.000 0.816 165 Q CB 2.096 30.632 28.738 -0.338 0.000 1.387 165 Q HN 0.358 nan 8.270 nan 0.000 0.413 166 C N 1.806 121.096 119.300 -0.017 0.000 3.241 166 C HA 0.482 4.945 4.460 0.004 0.000 0.348 166 C C -1.099 173.911 174.990 0.033 0.000 1.180 166 C CA -0.534 58.503 59.018 0.032 0.000 1.273 166 C CB 1.090 28.849 27.740 0.032 0.000 1.620 166 C HN 0.893 nan 8.230 nan 0.000 0.510 167 L N 4.104 125.358 121.223 0.052 0.000 2.426 167 L HA 0.492 4.834 4.340 0.004 0.000 0.271 167 L C 1.376 178.256 176.870 0.016 0.000 1.169 167 L CA 1.429 56.290 54.840 0.035 0.000 0.836 167 L CB 0.773 42.847 42.059 0.026 0.000 1.112 167 L HN 1.201 nan 8.230 nan 0.000 0.465 168 G N 1.726 110.527 108.800 0.001 0.000 2.173 168 G HA2 -0.147 3.815 3.960 0.004 0.000 0.174 168 G HA3 -0.147 3.815 3.960 0.004 0.000 0.174 168 G C -0.291 174.611 174.900 0.003 0.000 1.025 168 G CA -0.763 44.337 45.100 -0.001 0.000 0.706 168 G HN 0.406 nan 8.290 nan 0.000 0.499 169 R N -0.624 119.876 120.500 -0.001 0.000 2.514 169 R HA 0.662 5.005 4.340 0.004 0.000 0.296 169 R C 0.917 177.212 176.300 -0.008 0.000 1.012 169 R CA 0.108 56.209 56.100 0.001 0.000 0.897 169 R CB 0.881 31.184 30.300 0.005 0.000 1.184 169 R HN 0.494 nan 8.270 nan 0.000 0.440 170 E N 1.527 121.723 120.200 -0.007 0.000 2.209 170 E HA -0.169 4.183 4.350 0.004 0.000 0.196 170 E C 1.038 177.630 176.600 -0.014 0.000 0.993 170 E CA 2.086 58.478 56.400 -0.012 0.000 0.819 170 E CB -0.516 29.179 29.700 -0.008 0.000 0.745 170 E HN 0.784 nan 8.360 nan 0.000 0.477 171 D N -0.145 120.250 120.400 -0.009 0.000 2.491 171 D HA 0.462 5.105 4.640 0.004 0.000 0.228 171 D C 0.702 176.988 176.300 -0.023 0.000 1.183 171 D CA -0.002 53.991 54.000 -0.011 0.000 0.827 171 D CB -0.571 nan 40.800 nan 0.000 0.989 171 D HN 0.397 nan 8.370 nan 0.000 0.494 172 L N 0.188 121.393 121.223 -0.030 0.000 2.660 172 L HA 0.416 4.759 4.340 0.004 0.000 0.272 172 L C 1.393 178.223 176.870 -0.066 0.000 1.194 172 L CA 1.062 55.873 54.840 -0.048 0.000 0.945 172 L CB 0.381 42.419 42.059 -0.035 0.000 1.212 172 L HN 0.116 nan 8.230 nan 0.000 0.490 173 S N 4.270 119.913 115.700 -0.095 0.000 2.666 173 S HA 0.218 4.691 4.470 0.004 0.000 0.239 173 S C 0.547 175.066 174.600 -0.136 0.000 1.031 173 S CA -0.115 58.026 58.200 -0.097 0.000 1.015 173 S CB 0.105 nan 63.200 nan 0.000 0.981 173 S HN 0.724 nan 8.310 nan 0.000 0.547 174 Q N 0.617 120.302 119.800 -0.192 0.000 2.281 174 Q HA 0.626 4.968 4.340 0.004 0.000 0.263 174 Q C -2.164 173.680 176.000 -0.259 0.000 0.989 174 Q CA -0.473 55.185 55.803 -0.241 0.000 0.852 174 Q CB 1.359 29.887 28.738 -0.349 0.000 1.337 174 Q HN 0.363 nan 8.270 nan 0.000 0.418 175 I N 3.411 123.846 120.570 -0.224 0.000 2.420 175 I HA 0.278 4.450 4.170 0.004 0.000 0.282 175 I C -0.964 175.008 176.117 -0.242 0.000 1.019 175 I CA -0.828 60.299 61.300 -0.289 0.000 1.130 175 I CB 1.588 39.367 38.000 -0.367 0.000 1.262 175 I HN 0.504 nan 8.210 nan 0.000 0.454 176 D N 7.647 127.926 120.400 -0.202 0.000 2.343 176 D HA 0.481 5.123 4.640 0.004 0.000 0.255 176 D C -0.284 175.999 176.300 -0.028 0.000 1.187 176 D CA 0.472 54.435 54.000 -0.062 0.000 0.875 176 D CB 1.226 42.056 40.800 0.051 0.000 1.136 176 D HN 0.299 nan 8.370 nan 0.000 0.469 177 I N 2.561 123.139 120.570 0.014 0.000 2.534 177 I HA 0.262 4.434 4.170 0.004 0.000 0.288 177 I C -0.493 175.721 176.117 0.162 0.000 1.077 177 I CA -0.746 60.605 61.300 0.085 0.000 1.051 177 I CB 1.710 39.739 38.000 0.049 0.000 1.234 177 I HN 0.262 nan 8.210 nan 0.000 0.425 178 Q N 6.910 126.822 119.800 0.187 0.000 2.391 178 Q HA 0.631 4.974 4.340 0.004 0.000 0.279 178 Q C -3.096 172.879 176.000 -0.042 0.000 1.028 178 Q CA -1.909 53.958 55.803 0.106 0.000 0.836 178 Q CB 3.215 31.971 28.738 0.031 0.000 1.414 178 Q HN 0.187 nan 8.270 nan 0.000 0.397 179 P HA 0.433 nan 4.420 nan 0.000 0.286 179 P C -0.860 176.202 177.300 -0.397 0.000 1.261 179 P CA -0.440 62.192 63.100 -0.780 0.000 0.821 179 P CB 1.147 32.051 31.700 -1.327 0.000 1.013 180 I N 1.841 122.209 120.570 -0.337 0.000 2.499 180 I HA 0.287 4.459 4.170 0.004 0.000 0.288 180 I C 0.063 176.077 176.117 -0.172 0.000 1.048 180 I CA -0.662 60.523 61.300 -0.192 0.000 1.062 180 I CB 1.631 39.565 38.000 -0.110 0.000 1.238 180 I HN 0.183 nan 8.210 nan 0.000 0.426 181 D N 6.004 126.325 120.400 -0.133 0.000 2.341 181 D HA 0.532 5.175 4.640 0.004 0.000 0.245 181 D C -0.141 176.126 176.300 -0.055 0.000 1.106 181 D CA 0.041 53.986 54.000 -0.091 0.000 0.905 181 D CB 1.681 42.437 40.800 -0.074 0.000 1.202 181 D HN 0.281 nan 8.370 nan 0.000 0.426 182 L N 1.554 122.758 121.223 -0.032 0.000 2.342 182 L HA 0.412 4.755 4.340 0.004 0.000 0.271 182 L C 0.386 177.253 176.870 -0.004 0.000 1.008 182 L CA -0.890 53.944 54.840 -0.011 0.000 0.818 182 L CB 1.768 43.830 42.059 0.004 0.000 1.296 182 L HN 0.089 nan 8.230 nan 0.000 0.427 183 E N 1.499 121.699 120.200 0.000 0.000 2.244 183 E HA 0.431 4.784 4.350 0.004 0.000 0.266 183 E C -2.492 174.119 176.600 0.017 0.000 0.914 183 E CA -2.156 54.246 56.400 0.003 0.000 0.794 183 E CB 1.759 31.453 29.700 -0.010 0.000 1.210 183 E HN 0.205 nan 8.360 nan 0.000 0.414 184 P HA 0.018 nan 4.420 nan 0.000 0.262 184 P C 0.707 178.032 177.300 0.040 0.000 1.182 184 P CA 1.105 64.222 63.100 0.029 0.000 0.761 184 P CB 0.330 32.044 31.700 0.023 0.000 0.795 185 G N 1.783 110.620 108.800 0.061 0.000 2.217 185 G HA2 -0.196 3.766 3.960 0.004 0.000 0.246 185 G HA3 -0.196 3.766 3.960 0.004 0.000 0.246 185 G C 0.072 175.074 174.900 0.171 0.000 0.990 185 G CA -0.236 44.927 45.100 0.105 0.000 0.627 185 G HN 0.497 nan 8.290 nan 0.000 0.522 186 D N 0.751 121.222 120.400 0.119 0.000 2.368 186 D HA 0.553 5.195 4.640 0.004 0.000 0.240 186 D C 1.062 177.479 176.300 0.194 0.000 1.169 186 D CA 0.309 54.404 54.000 0.157 0.000 0.906 186 D CB 0.450 41.296 40.800 0.077 0.000 1.187 186 D HN 0.463 nan 8.370 nan 0.000 0.435 187 R N 0.687 121.354 120.500 0.278 0.000 2.807 187 R HA 0.646 4.989 4.340 0.004 0.000 0.276 187 R C -0.725 175.637 176.300 0.104 0.000 0.979 187 R CA -0.907 55.274 56.100 0.133 0.000 0.928 187 R CB 1.576 31.901 30.300 0.041 0.000 1.191 187 R HN 0.265 nan 8.270 nan 0.000 0.471 188 L N 2.447 123.673 121.223 0.005 0.000 2.362 188 L HA 0.549 4.892 4.340 0.004 0.000 0.271 188 L C -1.171 175.682 176.870 -0.029 0.000 1.002 188 L CA -1.111 53.732 54.840 0.004 0.000 0.818 188 L CB 1.942 43.972 42.059 -0.048 0.000 1.298 188 L HN 0.307 nan 8.230 nan 0.000 0.420 189 L N 3.825 125.069 121.223 0.035 0.000 2.381 189 L HA 0.637 4.980 4.340 0.004 0.000 0.274 189 L C -1.411 175.504 176.870 0.075 0.000 0.988 189 L CA -0.231 54.621 54.840 0.021 0.000 0.824 189 L CB 1.655 43.729 42.059 0.025 0.000 1.263 189 L HN 0.355 nan 8.230 nan 0.000 0.410 190 L N 5.615 126.860 121.223 0.037 0.000 2.317 190 L HA 0.799 5.142 4.340 0.004 0.000 0.281 190 L C -0.422 176.480 176.870 0.053 0.000 1.024 190 L CA -0.207 54.677 54.840 0.074 0.000 0.810 190 L CB 1.669 43.788 42.059 0.101 0.000 1.240 190 L HN 0.866 nan 8.230 nan 0.000 0.427 191 C N -0.134 119.213 119.300 0.078 0.000 3.082 191 C HA 0.870 5.333 4.460 0.004 0.000 0.324 191 C C 0.229 175.256 174.990 0.060 0.000 1.210 191 C CA -0.928 58.120 59.018 0.050 0.000 1.366 191 C CB 1.123 28.895 27.740 0.053 0.000 1.756 191 C HN 0.901 nan 8.230 nan 0.000 0.485 192 S N 0.455 116.178 115.700 0.038 0.000 2.645 192 S HA 0.389 4.861 4.470 0.004 0.000 0.266 192 S C 0.730 175.347 174.600 0.028 0.000 1.258 192 S CA 0.474 58.697 58.200 0.038 0.000 0.990 192 S CB 0.915 64.133 63.200 0.029 0.000 0.967 192 S HN 0.986 nan 8.310 nan 0.000 0.556 193 D N -0.101 120.307 120.400 0.013 0.000 2.378 193 D HA 0.041 4.684 4.640 0.004 0.000 0.227 193 D C 1.573 177.842 176.300 -0.050 0.000 1.012 193 D CA 0.764 54.764 54.000 -0.001 0.000 0.905 193 D CB -0.984 39.802 40.800 -0.023 0.000 0.895 193 D HN 0.679 nan 8.370 nan 0.000 0.532 194 G N 0.402 109.176 108.800 -0.045 0.000 2.471 194 G HA2 -0.173 3.789 3.960 0.004 0.000 0.219 194 G HA3 -0.173 3.789 3.960 0.004 0.000 0.219 194 G C 1.390 176.281 174.900 -0.016 0.000 1.125 194 G CA 0.678 45.755 45.100 -0.039 0.000 0.775 194 G HN 0.354 nan 8.290 nan 0.000 0.548 195 L N 1.129 122.347 121.223 -0.009 0.000 2.102 195 L HA 0.100 4.442 4.340 0.004 0.000 0.202 195 L C 3.011 179.882 176.870 0.002 0.000 1.076 195 L CA 2.395 57.224 54.840 -0.018 0.000 0.761 195 L CB -0.568 41.472 42.059 -0.030 0.000 0.921 195 L HN 0.237 nan 8.230 nan 0.000 0.444 196 T N -3.858 110.722 114.554 0.043 0.000 3.067 196 T HA -0.067 4.286 4.350 0.004 0.000 0.261 196 T C 1.624 176.385 174.700 0.102 0.000 1.110 196 T CA 0.836 62.983 62.100 0.078 0.000 1.113 196 T CB -0.195 68.765 68.868 0.153 0.000 0.917 196 T HN 0.292 nan 8.240 nan 0.000 0.499 197 E N 1.565 121.831 120.200 0.110 0.000 2.208 197 E HA -0.100 4.252 4.350 0.004 0.000 0.193 197 E C 2.040 178.718 176.600 0.129 0.000 0.988 197 E CA 1.003 57.500 56.400 0.162 0.000 0.828 197 E CB -0.133 29.637 29.700 0.116 0.000 0.763 197 E HN 0.499 nan 8.360 nan 0.000 0.478 198 E N -0.505 119.739 120.200 0.074 0.000 2.244 198 E HA 0.173 4.526 4.350 0.004 0.000 0.196 198 E C 0.181 176.612 176.600 -0.282 0.000 0.939 198 E CA 0.216 56.662 56.400 0.077 0.000 0.884 198 E CB 0.468 30.244 29.700 0.126 0.000 0.850 198 E HN 0.244 nan 8.360 nan 0.000 0.481 199 L N 2.192 123.318 121.223 -0.161 0.000 2.322 199 L HA 0.289 4.632 4.340 0.004 0.000 0.281 199 L C 0.471 177.278 176.870 -0.104 0.000 1.014 199 L CA -0.762 53.969 54.840 -0.182 0.000 0.815 199 L CB 1.700 43.704 42.059 -0.091 0.000 1.247 199 L HN -0.046 nan 8.230 nan 0.000 0.421 200 T N -2.712 111.779 114.554 -0.104 0.000 2.813 200 T HA 0.060 4.412 4.350 0.004 0.000 0.297 200 T C 0.712 175.387 174.700 -0.043 0.000 1.036 200 T CA -0.615 61.458 62.100 -0.044 0.000 1.044 200 T CB 1.153 70.001 68.868 -0.034 0.000 0.993 200 T HN 0.485 nan 8.240 nan 0.000 0.535 201 D N 0.592 120.984 120.400 -0.013 0.000 2.123 201 D HA -0.089 4.554 4.640 0.004 0.000 0.196 201 D C 1.701 177.981 176.300 -0.034 0.000 0.992 201 D CA 1.231 55.211 54.000 -0.034 0.000 0.833 201 D CB -0.376 40.458 40.800 0.056 0.000 0.954 201 D HN 0.626 nan 8.370 nan 0.000 0.455 202 D N -0.312 120.078 120.400 -0.016 0.000 2.116 202 D HA -0.117 4.525 4.640 0.004 0.000 0.193 202 D C 2.209 178.482 176.300 -0.046 0.000 0.998 202 D CA 0.517 54.505 54.000 -0.020 0.000 0.836 202 D CB -0.268 40.521 40.800 -0.019 0.000 0.951 202 D HN 0.067 nan 8.370 nan 0.000 0.449 203 V N 0.794 120.673 119.914 -0.058 0.000 2.307 203 V HA -0.198 3.924 4.120 0.004 0.000 0.245 203 V C 2.486 178.551 176.094 -0.049 0.000 1.045 203 V CA 1.046 63.300 62.300 -0.078 0.000 1.024 203 V CB -0.339 31.465 31.823 -0.033 0.000 0.651 203 V HN 0.211 nan 8.190 nan 0.000 0.449 204 I N 0.044 120.594 120.570 -0.033 0.000 2.208 204 I HA -0.285 3.887 4.170 0.004 0.000 0.245 204 I C 2.710 178.787 176.117 -0.066 0.000 1.097 204 I CA 1.934 63.205 61.300 -0.049 0.000 1.363 204 I CB -0.499 37.372 38.000 -0.214 0.000 1.051 204 I HN 0.319 nan 8.210 nan 0.000 0.413 205 S N 0.820 116.502 115.700 -0.030 0.000 2.400 205 S HA -0.148 4.325 4.470 0.004 0.000 0.232 205 S C 1.976 176.609 174.600 0.055 0.000 1.025 205 S CA 1.289 59.558 58.200 0.115 0.000 0.993 205 S CB -0.328 62.989 63.200 0.196 0.000 0.808 205 S HN 0.329 nan 8.310 nan 0.000 0.478 206 I N -0.202 120.316 120.570 -0.087 0.000 2.202 206 I HA -0.129 4.044 4.170 0.004 0.000 0.242 206 I C 1.922 177.871 176.117 -0.280 0.000 1.091 206 I CA 1.198 62.380 61.300 -0.196 0.000 1.368 206 I CB -0.466 37.327 38.000 -0.346 0.000 1.058 206 I HN 0.297 nan 8.210 nan 0.000 0.410 207 Y N 0.689 120.901 120.300 -0.147 0.000 2.274 207 Y HA -0.128 4.425 4.550 0.004 0.000 0.290 207 Y C 2.269 177.988 175.900 -0.302 0.000 1.145 207 Y CA 1.008 58.996 58.100 -0.186 0.000 1.203 207 Y CB -0.621 37.741 38.460 -0.163 0.000 0.984 207 Y HN 0.098 nan 8.280 nan 0.000 0.533 208 L N -0.345 120.695 121.223 -0.306 0.000 2.465 208 L HA -0.130 4.213 4.340 0.004 0.000 0.224 208 L C 2.186 178.405 176.870 -1.085 0.000 1.145 208 L CA 1.217 55.643 54.840 -0.690 0.000 0.834 208 L CB -0.542 40.972 42.059 -0.907 0.000 0.944 208 L HN 0.260 nan 8.230 nan 0.000 0.451 209 S N -1.377 113.904 115.700 -0.699 0.000 2.562 209 S HA -0.077 4.395 4.470 0.004 0.000 0.221 209 S C 0.829 175.277 174.600 -0.254 0.000 0.975 209 S CA -0.236 57.687 58.200 -0.461 0.000 0.918 209 S CB -0.227 62.994 63.200 0.035 0.000 0.772 209 S HN 0.331 nan 8.310 nan 0.000 0.531 210 E N 3.120 123.183 120.200 -0.229 0.000 2.351 210 E HA 0.208 4.560 4.350 0.004 0.000 0.266 210 E C -1.781 174.735 176.600 -0.139 0.000 1.031 210 E CA -1.975 54.348 56.400 -0.128 0.000 0.911 210 E CB 0.718 30.372 29.700 -0.078 0.000 0.986 210 E HN 0.096 nan 8.360 nan 0.000 0.446 211 P HA -0.144 nan 4.420 nan 0.000 0.216 211 P C -0.242 177.017 177.300 -0.068 0.000 1.150 211 P CA 1.061 64.123 63.100 -0.063 0.000 0.837 211 P CB 0.150 31.831 31.700 -0.030 0.000 0.786 212 N N -0.018 118.643 118.700 -0.065 0.000 2.420 212 N HA 0.033 4.776 4.740 0.004 0.000 0.249 212 N C 1.103 176.565 175.510 -0.080 0.000 1.033 212 N CA -0.067 52.947 53.050 -0.060 0.000 0.944 212 N CB 1.263 39.722 38.487 -0.045 0.000 1.113 212 N HN -0.214 nan 8.380 nan 0.000 0.502 213 V N 2.420 122.283 119.914 -0.084 0.000 2.594 213 V HA -0.175 3.948 4.120 0.004 0.000 0.253 213 V C 1.905 177.941 176.094 -0.096 0.000 1.069 213 V CA 1.229 63.466 62.300 -0.105 0.000 1.082 213 V CB -0.558 31.203 31.823 -0.103 0.000 0.680 213 V HN 0.447 nan 8.190 nan 0.000 0.469 214 Q N 1.319 121.074 119.800 -0.074 0.000 2.061 214 Q HA -0.131 4.211 4.340 0.004 0.000 0.204 214 Q C 2.480 178.434 176.000 -0.077 0.000 0.984 214 Q CA 2.728 58.490 55.803 -0.068 0.000 0.846 214 Q CB -0.690 28.019 28.738 -0.049 0.000 0.902 214 Q HN 0.693 nan 8.270 nan 0.000 0.421 215 K N -0.378 119.979 120.400 -0.070 0.000 2.103 215 K HA 0.081 4.403 4.320 0.004 0.000 0.204 215 K C 2.164 178.712 176.600 -0.087 0.000 1.052 215 K CA 0.814 57.060 56.287 -0.068 0.000 0.945 215 K CB -0.859 31.612 32.500 -0.049 0.000 0.722 215 K HN 0.448 nan 8.250 nan 0.000 0.443 216 A N 1.124 123.884 122.820 -0.099 0.000 1.902 216 A HA 0.024 4.346 4.320 0.004 0.000 0.217 216 A C 2.484 179.978 177.584 -0.151 0.000 1.181 216 A CA 1.853 53.821 52.037 -0.116 0.000 0.623 216 A CB -0.925 17.981 19.000 -0.157 0.000 0.818 216 A HN 0.460 nan 8.150 nan 0.000 0.443 217 A N -0.146 122.584 122.820 -0.150 0.000 1.873 217 A HA 0.189 4.512 4.320 0.004 0.000 0.215 217 A C 2.519 179.998 177.584 -0.174 0.000 1.186 217 A CA 2.046 53.983 52.037 -0.167 0.000 0.616 217 A CB -1.056 17.848 19.000 -0.160 0.000 0.823 217 A HN 1.054 nan 8.150 nan 0.000 0.442 218 A N -0.105 122.626 122.820 -0.147 0.000 1.902 218 A HA 0.137 4.460 4.320 0.004 0.000 0.217 218 A C 2.496 179.963 177.584 -0.194 0.000 1.181 218 A CA 2.165 54.117 52.037 -0.141 0.000 0.623 218 A CB -0.999 17.940 19.000 -0.102 0.000 0.818 218 A HN 1.058 nan 8.150 nan 0.000 0.443 219 A N -0.376 122.304 122.820 -0.234 0.000 1.902 219 A HA -0.013 4.309 4.320 0.004 0.000 0.217 219 A C 2.174 179.337 177.584 -0.702 0.000 1.181 219 A CA 1.433 53.227 52.037 -0.404 0.000 0.623 219 A CB -0.579 18.241 19.000 -0.300 0.000 0.818 219 A HN 0.468 nan 8.150 nan 0.000 0.443 220 L N -0.674 120.223 121.223 -0.542 0.000 2.012 220 L HA -0.183 4.159 4.340 0.004 0.000 0.210 220 L C 2.568 179.244 176.870 -0.323 0.000 1.073 220 L CA 1.274 55.836 54.840 -0.464 0.000 0.748 220 L CB -0.549 41.356 42.059 -0.258 0.000 0.891 220 L HN 0.253 nan 8.230 nan 0.000 0.431 221 V N -0.285 119.483 119.914 -0.243 0.000 2.295 221 V HA -0.293 3.830 4.120 0.004 0.000 0.246 221 V C 2.107 178.108 176.094 -0.154 0.000 1.049 221 V CA 1.932 64.131 62.300 -0.167 0.000 1.024 221 V CB -0.513 31.228 31.823 -0.137 0.000 0.648 221 V HN 0.441 nan 8.190 nan 0.000 0.447 222 D N 0.420 120.709 120.400 -0.184 0.000 2.117 222 D HA -0.120 4.523 4.640 0.004 0.000 0.197 222 D C 2.206 178.424 176.300 -0.137 0.000 0.987 222 D CA 1.632 55.547 54.000 -0.142 0.000 0.829 222 D CB -0.358 40.359 40.800 -0.139 0.000 0.961 222 D HN 0.442 nan 8.370 nan 0.000 0.460 223 A N 0.970 123.645 122.820 -0.241 0.000 1.933 223 A HA -0.020 4.303 4.320 0.004 0.000 0.218 223 A C 2.306 179.862 177.584 -0.046 0.000 1.175 223 A CA 2.040 53.983 52.037 -0.156 0.000 0.628 223 A CB -0.655 18.154 19.000 -0.319 0.000 0.814 223 A HN 0.228 nan 8.150 nan 0.000 0.444 224 A N -0.250 122.524 122.820 -0.078 0.000 1.933 224 A HA -0.159 4.163 4.320 0.004 0.000 0.218 224 A C 2.107 179.712 177.584 0.035 0.000 1.175 224 A CA 1.918 53.947 52.037 -0.012 0.000 0.628 224 A CB -0.354 18.621 19.000 -0.042 0.000 0.814 224 A HN 0.549 nan 8.150 nan 0.000 0.444 225 K N -1.100 119.298 120.400 -0.002 0.000 2.076 225 K HA -0.034 4.288 4.320 0.004 0.000 0.204 225 K C 2.031 178.643 176.600 0.020 0.000 1.051 225 K CA 1.544 57.834 56.287 0.004 0.000 0.949 225 K CB -0.323 32.166 32.500 -0.018 0.000 0.726 225 K HN 0.398 nan 8.250 nan 0.000 0.443 226 T N -0.110 114.458 114.554 0.023 0.000 2.803 226 T HA -0.183 4.170 4.350 0.004 0.000 0.269 226 T C 1.513 176.255 174.700 0.070 0.000 1.052 226 T CA 1.557 63.679 62.100 0.037 0.000 1.136 226 T CB -0.297 68.595 68.868 0.040 0.000 0.864 226 T HN 0.343 nan 8.240 nan 0.000 0.467 227 H N -0.312 118.758 119.070 0.001 0.000 2.551 227 H HA 0.286 4.845 4.556 0.004 0.000 0.266 227 H C 1.534 176.868 175.328 0.010 0.000 0.977 227 H CA 1.080 57.135 56.048 0.011 0.000 1.163 227 H CB -0.028 29.745 29.762 0.019 0.000 1.381 227 H HN 0.405 nan 8.280 nan 0.000 0.581 228 G N -1.758 107.046 108.800 0.007 0.000 3.505 228 G HA2 -0.128 3.834 3.960 0.004 0.000 0.210 228 G HA3 -0.128 3.834 3.960 0.004 0.000 0.210 228 G C 1.059 175.965 174.900 0.010 0.000 1.047 228 G CA -0.234 44.849 45.100 -0.027 0.000 0.884 228 G HN 0.819 nan 8.290 nan 0.000 0.434 229 G N 0.766 109.588 108.800 0.038 0.000 2.356 229 G HA2 -0.326 3.637 3.960 0.004 0.000 0.296 229 G HA3 -0.326 3.637 3.960 0.004 0.000 0.296 229 G C 1.009 175.917 174.900 0.014 0.000 1.022 229 G CA 1.219 46.331 45.100 0.021 0.000 0.961 229 G HN 0.765 nan 8.290 nan 0.000 0.510 230 R N -0.703 119.810 120.500 0.022 0.000 2.280 230 R HA 0.045 4.387 4.340 0.004 0.000 0.207 230 R C 0.589 176.892 176.300 0.005 0.000 1.043 230 R CA 1.084 57.192 56.100 0.014 0.000 1.006 230 R CB 0.166 30.481 30.300 0.025 0.000 0.885 230 R HN 0.531 nan 8.270 nan 0.000 0.467 231 D N -0.517 119.881 120.400 -0.002 0.000 2.552 231 D HA 0.143 4.786 4.640 0.004 0.000 0.239 231 D C -1.007 175.287 176.300 -0.011 0.000 1.139 231 D CA -0.832 53.158 54.000 -0.015 0.000 0.914 231 D CB 0.994 41.767 40.800 -0.045 0.000 1.461 231 D HN -0.237 nan 8.370 nan 0.000 0.462 232 N N 0.040 118.735 118.700 -0.008 0.000 2.407 232 N HA 0.198 4.940 4.740 0.004 0.000 0.250 232 N C -0.623 174.883 175.510 -0.007 0.000 1.236 232 N CA 0.113 53.163 53.050 0.000 0.000 0.879 232 N CB 0.931 39.425 38.487 0.012 0.000 1.088 232 N HN 0.196 nan 8.380 nan 0.000 0.450 233 V N 1.650 121.559 119.914 -0.008 0.000 2.686 233 V HA 0.574 4.696 4.120 0.004 0.000 0.306 233 V C -0.907 175.166 176.094 -0.035 0.000 1.065 233 V CA -0.258 62.028 62.300 -0.023 0.000 0.894 233 V CB 2.011 33.812 31.823 -0.036 0.000 1.004 233 V HN 0.725 nan 8.190 nan 0.000 0.424 234 T N 5.854 120.382 114.554 -0.043 0.000 2.952 234 T HA 0.688 5.041 4.350 0.004 0.000 0.305 234 T C -0.892 173.736 174.700 -0.120 0.000 1.064 234 T CA -0.366 61.682 62.100 -0.086 0.000 1.008 234 T CB 1.602 70.466 68.868 -0.006 0.000 1.078 234 T HN 1.293 nan 8.240 nan 0.000 0.459 235 V N 0.160 119.940 119.914 -0.224 0.000 2.925 235 V HA 0.972 5.095 4.120 0.004 0.000 0.311 235 V C -1.217 174.706 176.094 -0.285 0.000 1.104 235 V CA -0.856 61.326 62.300 -0.197 0.000 0.954 235 V CB 1.977 33.696 31.823 -0.173 0.000 1.022 235 V HN 0.645 nan 8.190 nan 0.000 0.427 236 V N 4.023 123.831 119.914 -0.177 0.000 2.531 236 V HA 0.624 4.747 4.120 0.004 0.000 0.301 236 V C -0.402 175.606 176.094 -0.143 0.000 1.034 236 V CA -0.456 61.747 62.300 -0.162 0.000 0.865 236 V CB 1.911 33.710 31.823 -0.039 0.000 0.995 236 V HN 0.854 nan 8.190 nan 0.000 0.424 237 V N 6.491 126.308 119.914 -0.163 0.000 2.448 237 V HA 0.571 4.694 4.120 0.004 0.000 0.295 237 V C -0.350 175.628 176.094 -0.192 0.000 1.025 237 V CA -0.425 61.775 62.300 -0.166 0.000 0.859 237 V CB 1.799 33.523 31.823 -0.164 0.000 0.988 237 V HN 0.696 nan 8.190 nan 0.000 0.431 238 I N 3.216 123.657 120.570 -0.215 0.000 2.433 238 I HA 0.456 4.628 4.170 0.004 0.000 0.292 238 I C 0.024 176.058 176.117 -0.139 0.000 1.001 238 I CA -0.173 60.980 61.300 -0.246 0.000 1.119 238 I CB 2.135 39.887 38.000 -0.413 0.000 1.289 238 I HN 0.569 nan 8.210 nan 0.000 0.438 239 S N 5.008 120.649 115.700 -0.098 0.000 2.433 239 S HA 0.626 5.099 4.470 0.004 0.000 0.310 239 S C -0.214 174.375 174.600 -0.017 0.000 1.097 239 S CA -0.532 57.641 58.200 -0.046 0.000 1.103 239 S CB 0.851 64.025 63.200 -0.045 0.000 0.992 239 S HN 0.308 nan 8.310 nan 0.000 0.469 240 V N 0.000 119.921 119.914 0.011 0.000 2.409 240 V HA 0.000 4.123 4.120 0.004 0.000 0.244 240 V CA 0.000 62.313 62.300 0.022 0.000 1.235 240 V CB 0.000 31.841 31.823 0.030 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556